Molecular interactions are partitioned in SCF and correlation energy parts. It is shown that for atomic systems, one can join high quality ``a priori`` SCF calculations with a semiempirical estimate of the correlation energy, made using the standard long range multipolar expansion and corrected assuming the 3SIGMA state of H2 as a model (scaling the ``size`` of the atomic charge distribution as the ionization potential to the negative 2/3 power) to obtain very good agreement with the available experimental information.
Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model
Zen, Mario;
1982-01-01
Abstract
Molecular interactions are partitioned in SCF and correlation energy parts. It is shown that for atomic systems, one can join high quality ``a priori`` SCF calculations with a semiempirical estimate of the correlation energy, made using the standard long range multipolar expansion and corrected assuming the 3SIGMA state of H2 as a model (scaling the ``size`` of the atomic charge distribution as the ionization potential to the negative 2/3 power) to obtain very good agreement with the available experimental information.File in questo prodotto:
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